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NCID-ZINC04758396

 MMsINC code: MMs02400695
Type: Neutral
Formula: C19H28O2
SMILES:   OC1CCC2C3C(C4C(CC3)=C(C)C(=O)CC4)CCC12C
InChI:   InChI=1/C19H28O2/c1-11-12-3-4-15-14(13(12)5-7-17(11)20)9-10-19(2)16(15)6-8-18(19)21/h13-16,18,21H,3-10H2,1-2H3/t13-,14+,15-,16-,18+,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.431 g/mol  logS: -3.9658  SlogP: 3.8792  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.130979  Sterimol/B1: 2.202  Sterimol/B2: 3.7479  Sterimol/B3: 3.87696
  Sterimol/B4: 6.19124  Sterimol/L: 13.7516 
 
 Surface and Volume Properties
  Accessible surface: 498.308  Positive charged surface: 368.328  Negative charged surface: 129.98  Volume: 297.5
  Hydrophobic surface: 403.363  Hydrophilic surface: 94.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.